GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-16-t2-h2o 9c-etjohnphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/552
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H32BO5PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1877.57935960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1295 -2.0997 1.8026 4.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2469 -222.0609 -211.8425 1.6773 3.6444 3.2981

JOB |

Energies

Energy Value Units
SCF Done: -1877.57935960 Eh
Zero-point correction 0.518532 Eh
Thermal correction to Energy 0.555873 Eh
Thermal correction to Enthalpy 0.556817 Eh
Thermal correction to Gibbs Free Energy 0.447791 Eh
Sum of electronic and zero-point Energies -1877.060827 Eh
Sum of electronic and thermal Energies -1877.023487 Eh
Sum of electronic and thermal Enthalpies -1877.022543 Eh
Sum of electronic and thermal Free Energies -1877.131569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1295 -2.0997 1.8026 4.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2469 -222.0608 -211.8424 1.6773 3.6445 3.2981

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